MRS Bulletin

Three decades of many-body potentials in materials research

Three decades of many-body potentials in materials research

Computational aspects of many-body potentials

Steven J. Plimptona1 and Aidan P. Thompsona2

a1 Sandia National Laboratories, Albuquerque, NM; email sjplimp@sandia.gov

a2 Scalable Algorithms Department, Sandia National Laboratories, Albuquerque, NM; athomps@sandia.gov

Abstract

We discuss the relative complexity and computational cost of several popular many-body empirical potentials, developed by the materials science community over the past 30 years. The inclusion of more detailed many-body effects has come at a computational cost, but the cost still scales linearly with the number of atoms modeled. This is enabling very large molecular dynamics simulations with unprecedented atomic-scale fidelity to physical and chemical phenomena. The cost and scalability of the potentials, run in serial and parallel, are benchmarked in the LAMMPS molecular dynamics code. Several recent large calculations performed with these potentials are highlighted to illustrate what is now possible on current supercomputers. We conclude with a brief mention of high-performance computing architecture trends and the research issues they raise for continued potential development and use.

(Online publication May 09 2012)

Key Words:

  • Simulation;
  • fracture;
  • nanostructure;
  • embrittlement
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